An investigation about the structures, thermodynamics and kinetics of the formic acid involved molecular clusters | |
Zhang, Rui2; Jiang, Shuai1; Liu, Yi-Rong1; Wen, Hui3; Feng, Ya-Juan1; Huang, Teng3; Huang, Wei1,3 | |
刊名 | CHEMICAL PHYSICS |
2018-05-11 | |
卷号 | 507期号:无页码:44-50 |
ISSN号 | 0301-0104 |
DOI | 10.1016/j.chemphys.2018.03.029 |
英文摘要 | Despite the very important role of atmospheric aerosol nucleation in climate change and air quality, the detailed aerosol nucleation mechanism is still unclear. Here we investigated the formic acid (FA) involved multicomponent nucleation molecular clusters including sulfuric acid (SA), dimethylamine (DMA) and water (W) through a quantum chemical method. The thermodynamics and kinetics analysis was based on the global minima given by Basin-Hopping (BH) algorithm coupled with Density Functional Theory (DFT) and subsequent benchmarked calculations. Then the interaction analysis based on ElectroStatic Potential (ESP), Topological and Atomic Charges analysis was made to characterize the binding features of the clusters. The results show that FA binds weakly with the other molecules in the cluster while W binds more weakly. Further kinetic analysis about the time evolution of the clusters show that even though the formic acid's weak interaction with other nucleation precursors, its effect on sulfuric acid dimer steady state concentration cannot be neglected due to its high concentration in the atmosphere. (C) 2018 Published by Elsevier B.V. |
资助项目 | National Natural Science Foundation of China[21403244] ; National Natural Science Foundation of China[41775122] ; National Natural Science Foundation of China[21573241] ; National Natural Science Foundation of China[41605099] ; National Natural Science Foundation of China[41705097] ; National Natural Science Foundation of China[41705111] ; National Natural Science Foundation of China[41775112] ; National Natural Science Foundation of China[41527808] ; National Science Fund for Distinguished Young Scholars[41725019] ; Key Research Program of Frontier Science, CAS[QYZDB-SSW-DQC031] ; Key Research Program of the Chinese Academy of Sciences[ZDRW-ZS-2016-4-36] ; National Key Research and Development program[2016YFC0202203] ; National Key Research and Development program[2016YFC0203703] |
WOS关键词 | AEROSOL NUCLEATION PRECURSORS ; PARTICLE FORMATION ; SULFURIC-ACID ; ATMOSPHERIC IMPLICATIONS ; HETEROGENEOUS REACTIONS ; QUANTUM-CHEMISTRY ; OXALIC-ACID ; DENSITY ; AMMONIA ; GROWTH |
WOS研究方向 | Chemistry ; Physics |
语种 | 英语 |
出版者 | ELSEVIER SCIENCE BV |
WOS记录号 | WOS:000430713400006 |
内容类型 | 期刊论文 |
源URL | [http://ir.hfcas.ac.cn:8080/handle/334002/36314] |
专题 | 合肥物质科学研究院_中科院安徽光学精密机械研究所 |
通讯作者 | Huang, Wei |
作者单位 | 1.Univ Sci & Technol China, Sch Informat Sci & Technol, Hefei 230026, Anhui, Peoples R China 2.Anhui Jianzhu Univ, Sch Elect & Informat Engn, Hefei 230601, Anhui, Peoples R China 3.Chinese Acad Sci, Anhui Inst Opt & Fine Mech, Lab Atmospher Physicochem, Hefei 230031, Anhui, Peoples R China |
推荐引用方式 GB/T 7714 | Zhang, Rui,Jiang, Shuai,Liu, Yi-Rong,et al. An investigation about the structures, thermodynamics and kinetics of the formic acid involved molecular clusters[J]. CHEMICAL PHYSICS,2018,507(无):44-50. |
APA | Zhang, Rui.,Jiang, Shuai.,Liu, Yi-Rong.,Wen, Hui.,Feng, Ya-Juan.,...&Huang, Wei.(2018).An investigation about the structures, thermodynamics and kinetics of the formic acid involved molecular clusters.CHEMICAL PHYSICS,507(无),44-50. |
MLA | Zhang, Rui,et al."An investigation about the structures, thermodynamics and kinetics of the formic acid involved molecular clusters".CHEMICAL PHYSICS 507.无(2018):44-50. |
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